Jose L. Mendoza-Cortes, Ph.D.

Clean energy

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We use a multiparadigm, multiscale strategy based on quantum mechanics (QM),
first-principles QM based molecular mechanics (MD) and Grand Canonical Monte-Carlo (GCMC)
to rationally design new molecules and materials for clean energy (O2, H2, CH4).

H2 Storage

We design materials for hydrogen storage and the validation of our methodology
against experimental results. We based our predictions in QM and GCMC calculations
through the development of our own first principles van der Waals force field.
Our results demonstrate novel frameworks capable of achieving the DOE energy density target
for 2015.

CH4 Storage

Using a second order Moller-Plesset perturbation QM
calculations we developed a first principle force field.
Then we use GCMC to design new materials for optimal CH4 delivery.
We validate the stability of the materials trough MD.

O2 evolution center

new models for the oxygen evolving center (OEC).
Based on QM calculation, we design molecules that resemble the
OEC structurally and electronically. These molecules then can
serve as new catalytic center for O2 evolution.